Optical excitations of boron and phosphorous doped silicon nanoparticles: A computational study

Abstract

Abstract Discovery of tunable localized surface plasmon resonances (LSPRs) in boron (B) and phosphorous (P) doped silicon (Si) nanocrystals has opened exciting possibilities for Si-based plasmonics. Here, using computationally efficient time-dependent density-functional theory calculations, we investigate the optical response modulations of B- and P-doped Si NPs as a function of dopant locations (incorporated in the bulk, sub-surface, and surface regions) and nanoparticle size. More specifically, we show that the optical features of doped Si NPs are critically depend on the location of the dopant atom and a maximal spectral intensity enhancement can be achieved via surface doping. We believe that our theoretical findings would help in the emerging field of doped Si-based plasmonics.